MMsINC Database Search


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MMsINC code: MMs01808106

Type: Neutral
Formula: C₂₀H₁₉N₂+

SMILES:

[n+]1(ccccc1N1c2c(CCc3c1cccc3)cccc2)C

InChI:

InChI=1/C20H19N2/c1-21-15-7-6-12-20(21)22-18-10-4-2-8-16(18)13-14-17-9-3-5-11-19(17)22/h2-12,15H,13-14H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.433 kcal/mol

Physical Properties
Molecular Weight: 287.386 g/mol	logS: -4.10165	SlogP: 4.43864	Reactive groups: 0

Topological Properties
Globularity: 0.390506	Sterimol/B1: 2.09641	Sterimol/B2: 5.57363	Sterimol/B3: 6.56689
Sterimol/B4: 6.7015	Sterimol/L: 11.3644

Surface and Volume Properties
Accessible surface: 503.8	Positive charged surface: 312.627	Negative charged surface: 191.173	Volume: 297.125
Hydrophobic surface: 475.187	Hydrophilic surface: 28.613

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.